N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H30Cl2FN3O4S — CID 132628357

IUPACN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C25H30Cl2FN3O4S/c1-17(25(33)29-18-9-4-3-5-10-18)30(15-19-20(26)11-8-12-21(19)27)24(32)16-31(36(2,34)35)23-14-7-6-13-22(23)28/h6-8,11-14,17-18H,3-5,9-10,15-16H2,1-2H3,(H,29,33)
InChIKeyYLEINAAYYATDBU-UHFFFAOYSA-N
MW558.50 g/mol
LogP4.76
Rot. Bonds9

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132628357) has the molecular formula C25H30Cl2FN3O4S and a molecular weight of 558.50 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID132628357
Molecular FormulaC25H30Cl2FN3O4S
Molecular Weight558.50 g/mol
Exact Mass557.13
IUPAC NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C25H30Cl2FN3O4S/c1-17(25(33)29-18-9-4-3-5-10-18)30(15-19-20(26)11-8-12-21(19)27)24(32)16-31(36(2,34)35)23-14-7-6-13-22(23)28/h6-8,11-14,17-18H,3-5,9-10,15-16H2,1-2H3,(H,29,33)
InChIKeyYLEINAAYYATDBU-UHFFFAOYSA-N
XLogP4.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628664
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584799
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 132630052
N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132634587
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132625278
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100504367
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125057466
(2R)-N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125059599
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100503132
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125058630
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627648

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132628357) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide is CC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is YLEINAAYYATDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2FN3O4S/c1-17(25(33)29-18-9-4-3-5-10-18)30(15-19-20(26)11-8-12-21(19)27)24(32)16-31(36(2,34)35)23-14-7-6-13-22(23)28/h6-8,11-14,17-18H,3-5,9-10,15-16H2,1-2H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 558.50 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132628357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).